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Daylight Applications

Daylight Applications. Summer School 2004 Documentation references http://www.daylight.com/dayhtml/doc/man/man1/index.html. Overview. Supported Daylight applications are to be found in $DY_ROOT/bin Assuming MANPATH has been set correctly, information on each program can be found with

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Daylight Applications

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  1. Daylight Applications Summer School 2004 Documentation references http://www.daylight.com/dayhtml/doc/man/man1/index.html

  2. Overview • Supported Daylight applications are to be found in $DY_ROOT/bin • Assuming MANPATH has been set correctly, information on each program can be found with >man progname • Alternatively http://www.daylight.com/dayhtml/doc/man/man1/index.html has a complete listing of the applications linked to their individual man pages. Daylight CIS UK Ltd

  3. The servers • daytoolserver • dayutilserver • merlinserver • thorserver Daylight CIS UK Ltd

  4. Monitoring the servers • dayutilserv_monitor • dayutilserv_win • merserv_monitor • merserv_win • thorserv_monitor • thorserv_win Daylight CIS UK Ltd

  5. sthorman thorchange thorcrunch thordbinfo thordbping thordelete thordestroy thordiff thordump thorlist thorload thorlookup thorls thormake thorping thorwho Thor administration clients Daylight CIS UK Ltd

  6. Merlin administration clients • merlindbping • merlinload • merlinls • merlinping • merlinsmartstalk • merlinwho Daylight CIS UK Ltd

  7. Controlling and informing users • dayevict • daymessage Daylight CIS UK Ltd

  8. End-user query tools • mcl • xvmerlin • xvpcmodels • xvthor Daylight CIS UK Ltd

  9. Communicating with the chemist • prado • rasmol • tablet • treetops Daylight CIS UK Ltd

  10. Building 3-D structures • autorules • rubicon Daylight CIS UK Ltd

  11. Physical properties • clogp • clogptalk • cmr • cmrtalk • dayprop • dayproptalk • fingerprint Daylight CIS UK Ltd

  12. Clustering • jarpat • jpscan • listclusters • mergeneighbors • nearneighbors • showclusters See also http://www.daylight.com/dayhtml/doc/cluster/index.html Daylight CIS UK Ltd

  13. Format conversion • smi2tdt • tdtcat • thor2cex • thor2rasdef • thor2rasmol • thor2raspro Daylight CIS UK Ltd

  14. Checking the licence • testlicense Daylight CIS UK Ltd

  15. Upgrading DayCart™ • list_indexes.8 • list_indexes.9 Daylight CIS UK Ltd

  16. Counting thor data trees • tdtcount Daylight CIS UK Ltd

  17. Practical exercises • Produce and display a single page pdf file of the structures in $DY_ROOT/data/drugs.smi • Hint: The linux utility ps2pdf() converts a postscript file to PDF • On the same file, or one of your choice, • convert the smiles file to a tdt, which has • fingerprints, fixed with 2048 bits, path lengths 3 – 9 • 3D coordinates • clogp and cmr values • count the number of tdt’s Daylight CIS UK Ltd

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